With our increasing capability to fabricate devices with ever shrinking size - now well within double digits in nanometers,
interest in accurate computation of physical and electronic structure of such systems, which typically consist of
thousands of atoms, led to the evolution of tight-binding frameworks for finite systems with structural inhomogeneities.
Efforts to derive TB parameters for large finite systems, particularly with \(sp^3\)  hybridization of orbitals,
have been reported not only in the orthogonal \(sp^3\)  basis
[1]}, [2]}, [3]}, [4]}, [5]}, [6]} but also more generalizably in the non-orthogonal basis as well
[7]}, [8]}, [9]} and used extensively in molecular dynamics simulation
[4]}, [11]} and calculation of optical properties
[12]}, [13]}, [14]}, [15]}, [16]}.
Evolution of computational techniques to construct spatially localized Wannier functions (WF) [17]}, [18]}, opened up the scope for construction of realistic localized orbitals from KS single particle states,
[19]}, [20]},
leading to explicit computation of realistic TB parameters from first principles.
